API Documentation

mlipops.CoulombEwald	Compute Coulomb interactions using Ewald summation.
mlipops.CoulombNC	Compute Coulomb interactions with no cutoff.
mlipops.CoulombPME	Compute Coulomb interactions using the Particle Mesh Ewald method.
mlipops.CoulombRF	Compute Coulomb interactions using the reaction field approximation.
mlipops.DFTD3	Compute the DFT-D3(BJ) dispersion potential.
mlipops.NeighborList	Identifies neighboring particles that can interact with each other.
mlipops.Pairwise	Computes pairwise interactions between particles.
mlipops.ZBL	Compute the repulsive Ziegler-Biersack-Littmark (ZBL) potential between atoms.
mlipops.batch_pairwise_displacements	Compute the displacement between pairs of points in a batch of systems, optionally taking periodic boundary conditions into account.
mlipops.batch_periodic_displacements	Apply periodic boundary conditions to displacement vectors for a batch of systems.
mlipops.get_covalent_radii	Get the covalent radii for a set of atoms based on their atomic numbers.
mlipops.pairwise_displacements	Compute the displacement between pairs of points, optionally taking periodic boundary conditions into account.
mlipops.periodic_displacements	Apply periodic boundary conditions to a 1D to 2D set of displacement vectors.